CID 177075780

C65H56N5OPt-3 — CID 177075780

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ncccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C65H56N5O.Pt/c1-63(2,3)42-31-33-66-59(37-42)70-56-27-13-12-21-50(56)51-30-29-47(39-58(51)70)71-46-19-14-18-45(38-46)68-40-69-61-48(41-34-43(64(4,5)6)36-44(35-41)65(7,8)9)23-15-24-54(61)49-20-10-11-22-52(49)60-53(26-17-32-67-60)55-25-16-28-57(68)62(55)69;/h10-37,40H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyYNBPGUHZGBFGAZ-SBYXYGIXSA-N
MW1127.33 g/mol
LogP17.18
Rot. Bonds5

About CID 177075780

CID 177075780 (PubChem CID 177075780) has the molecular formula C65H56N5OPt-3 and a molecular weight of 1127.33 g/mol.

Molecular Properties

Compound NameCID 177075780
PubChem CID177075780
Molecular FormulaC65H56N5OPt-3
Molecular Weight1127.33 g/mol
Exact Mass1126.47
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ncccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C65H56N5O.Pt/c1-63(2,3)42-31-33-66-59(37-42)70-56-27-13-12-21-50(56)51-30-29-47(39-58(51)70)71-46-19-14-18-45(38-46)68-40-69-61-48(41-34-43(64(4,5)6)36-44(35-41)65(7,8)9)23-15-24-54(61)49-20-10-11-22-52(49)60-53(26-17-32-67-60)55-25-16-28-57(68)62(55)69;/h10-37,40H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyYNBPGUHZGBFGAZ-SBYXYGIXSA-N
XLogP17.18
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.33
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 177075241
CID 177075241
CID 177075424
CID 177075424
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075894
CID 177075894
CID 177075493
CID 177075493
CID 177075804
CID 177075804
CID 177075485
CID 177075485
CID 177075275
CID 177075275
CID 177075965
CID 177075965
CID 177075509
CID 177075509
CID 177075536
CID 177075536

Frequently Asked Questions

What is the IUPAC name of CID 177075780?
The IUPAC name of CID 177075780 (CID 177075780) is not available.
What is the SMILES notation for CID 177075780?
The canonical SMILES for CID 177075780 is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ncccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].
What is the InChIKey of CID 177075780?
The InChIKey is YNBPGUHZGBFGAZ-SBYXYGIXSA-N. The full InChI is InChI=1S/C65H56N5O.Pt/c1-63(2,3)42-31-33-66-59(37-42)70-56-27-13-12-21-50(56)51-30-29-47(39-58(51)70)71-46-19-14-18-45(38-46)68-40-69-61-48(41-34-43(64(4,5)6)36-44(35-41)65(7,8)9)23-15-24-54(61)49-20-10-11-22-52(49)60-53(26-17-32-67-60)55-25-16-28-57(68)62(55)69;/h10-37,40H,1-9H3;/q-3;/i4D3,5D3,6D3;.
What are the key properties of CID 177075780?
CID 177075780 has a molecular weight of 1127.33 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075780 is sourced from PubChem (CID 177075780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).